CID 507895

Ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1h-indol-7-yl]isoxazole-4-carboxylate

Structural Information

Molecular Formula
C27H23FN4O6
SMILES
CCOC(=O)C1=C(ON=C1)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C27H23FN4O6/c1-2-37-27(36)19-15-30-38-24(19)17-8-9-20(28)21-18(14-29-22(17)21)23(33)26(35)32-12-10-31(11-13-32)25(34)16-6-4-3-5-7-16/h3-9,14-15,29H,2,10-13H2,1H3
InChIKey
YDNLKSLNYVGPTN-UHFFFAOYSA-N
Compound name
ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2-oxazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.16016 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.16744 217.9
[M+Na]+ 541.14938 222.6
[M-H]- 517.15288 225.4
[M+NH4]+ 536.19398 219.5
[M+K]+ 557.12332 218.8
[M+H-H2O]+ 501.15742 206.2
[M+HCOO]- 563.15836 227.6
[M+CH3COO]- 577.17401 223.6
[M+Na-2H]- 539.13483 211.1
[M]+ 518.15961 218.5
[M]- 518.16071 218.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.